Compound Detail

CHEMBL486026

METHYL 2,4-DIHYDROXYBENZOATE

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COC(=O)c1ccc(O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL486026
Name	METHYL 2,4-DIHYDROXYBENZOATE
Phase	Preclinical
Structure Type	MOL
InChI Key	IIFCLXHRIYTHPV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

168.2

MW (Da)

0.88

ALogP

HBA

HBD

66.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 6 meas. best 6.12

IC50 2 meas. best 3.72

EC50 1 meas. best 4.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	6.12	6.12	760.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.08	6.08	830.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	6.07	6.07	850.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	6.07	6.07	860.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.05	6.05	890.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	6.02	6.02	950.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.45	4.45	35500.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861	IC50	3.72	3.72	192000.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141	IC50	3.46	3.46	345000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	760.0	nM	6.12	Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati...	22668600
Carbonic anhydrase 1	Ki	=	830.0	nM	6.08	Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati...	22668600
Carbonic anhydrase 14	Ki	=	860.0	nM	6.07	Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat...	22668600
Carbonic anhydrase 7	Ki	=	850.0	nM	6.07	Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati...	22668600
Carbonic anhydrase 9	Ki	=	890.0	nM	6.05	Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati...	22668600
Carbonic anhydrase 12	Ki	=	950.0	nM	6.02	Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat...	22668600
NON-PROTEIN TARGET	EC50	=	35500.0	nM	4.45	Neuroprotective activity in human SH-SY5Y cells assessed as reduction in oxygen ...	27420919
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	IC50	=	192000.0	nM	3.72	Inhibition of human PDHK2 assessed as reduction in acetyl-coenzymeA formation by...	34274549
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	IC50	=	345000.0	nM	3.46	Inhibition of human PDHK4 assessed as reduction in acetyl-coenzymeA formation by...	34274549

PubMed	DOI	Target Context	# Activities
3127544	10.1021/np50054a008	NON-PROTEIN TARGET	3
-	10.1584/jpestics.G10-84	Ralstonia solanacearum	2
27420919	10.1021/acs.jnatprod.6b00204	NON-PROTEIN TARGET	2
17927202	10.1021/jf070014p	Hylobius abietis	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 14	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 12	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 9	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 7	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 2	1
22668600	10.1016/j.bmc.2012.05.019	Carbonic anhydrase 1	1
34274549	10.1016/j.bmc.2021.116283	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	1
34274549	10.1016/j.bmc.2021.116283	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	1

Data from ChEMBL 36 via Core Engine